Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Hiromi Nakai, Takeshi Yoshikawa, Yutaro Nonaka

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

This study presents an efficient algorithm to search for the poles of dynamic polarizability to obtain excited states of large systems with nonlocal excitation nature. The present algorithm adopts a homogeneous search with a constant frequency interval and a bisection search to achieve high accuracy. Furthermore, the subtraction process of the information about the detected poles from the total dynamic polarizability is used to extract the undetected pole contributions. Numerical assessments confirmed the accuracy and efficiency of the present algorithm in obtaining the excitation energies and oscillator strengths of all dipole-allowed excited states. A combination of the present pole-search algorithm and divide-and-conquer-based dynamic polarizability calculations was found to be promising to treat nonlocal excitations of large systems.

Original languageEnglish
Pages (from-to)7-14
Number of pages8
JournalJournal of Computational Chemistry
Volume38
Issue number1
DOIs
Publication statusPublished - 2017 Jan 5

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Keywords

  • dynamic polarizability
  • excited state
  • linear scaling
  • time-dependent density functional theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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